GENERAL INFO

Title: propamocarb_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/464993
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C9H21N2O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -615.551843845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6966 0.2284 -0.6664 0.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4504 -69.4420 -74.4932 2.9197 -4.4140 -0.6405

JOB |

Energies

Energy Value Units
SCF Done: -615.551843845 Eh
Zero-point correction 0.308512 Eh
Thermal correction to Energy 0.324100 Eh
Thermal correction to Enthalpy 0.325044 Eh
Thermal correction to Gibbs Free Energy 0.264748 Eh
Sum of electronic and zero-point Energies -615.243332 Eh
Sum of electronic and thermal Energies -615.227744 Eh
Sum of electronic and thermal Enthalpies -615.226800 Eh
Sum of electronic and thermal Free Energies -615.287096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6966 0.2284 -0.6664 0.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4505 -69.4421 -74.4932 2.9197 -4.4140 -0.6405

JOB |

Energies

Energy Value Units
SCF Done: -615.551843845 Eh

Energy Value Units
HF -615.5518438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6966 0.2284 -0.6664 0.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4504 -69.4420 -74.4932 2.9197 -4.4140 -0.6405

JOB |

Energies

Energy Value Units
SCF Done: -615.551843845 Eh

Energy Value Units
HF -615.5518438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6966 0.2284 -0.6664 0.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4504 -69.4420 -74.4932 2.9197 -4.4140 -0.6405

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -615.593523790 Eh

Energy Value Units
HF -615.5935238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6449 0.2232 -0.6353 0.9324

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5097 -69.1330 -74.2458 2.7888 -4.3238 -0.5155

Report data Creative Commons License
This HTML file Creative Commons License